UCSF
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Analogs

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Popular Name: N-[(4-chloro-5,6-dimethyl-thieno[2,3-d]pyrimidin-2-yl)methyl]-N-(cyclopropylmethyl)ethanamine N-[(4-chloro-5,6-dimethyl-thieno…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.85 9.6 -31.31 1 3 1 30 310.874 5 ↓
Mid Mid (pH 6-8) 3.85 7.54 -5.51 0 3 0 29 309.866 5 ↓

Analogs

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Popular Name: N-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-N-(cyclopropylmethyl)ethanamine N-[(4-chlorothieno[2,3-d]pyrimid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.25 8.43 -31.71 1 3 1 30 282.82 5 ↓
Mid Mid (pH 6-8) 3.25 6.37 -5.72 0 3 0 29 281.812 5 ↓

Analogs

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Popular Name: 2-[[cyclopropylmethyl(ethyl)amino]methyl]-N,5,6-trimethyl-thieno[2,3-d]pyrimidin-4-amine 2-[[cyclopropylmethyl(ethyl)amin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.03 9.55 -31.83 2 4 1 42 305.471 6 ↓
Hi High (pH 8-9.5) 3.03 7.55 -8.56 1 4 0 41 304.463 6 ↓

Analogs

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Popular Name: 2-[[cyclopropylmethyl(ethyl)amino]methyl]-N-ethyl-thieno[2,3-d]pyrimidin-4-amine 2-[[cyclopropylmethyl(ethyl)amin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.81 8.82 -31.46 2 4 1 42 291.444 7 ↓
Hi High (pH 8-9.5) 2.81 6.8 -7.63 1 4 0 41 290.436 7 ↓

Analogs

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Popular Name: 2-[[cyclopropylmethyl(ethyl)amino]methyl]thieno[2,3-d]pyrimidin-4-amine 2-[[cyclopropylmethyl(ethyl)amin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.06 6.83 -32.19 3 4 1 56 263.39 5 ↓
Hi High (pH 8-9.5) 2.06 4.78 -8.11 2 4 0 55 262.382 5 ↓

Analogs

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Popular Name: 2-[[cyclopropylmethyl(ethyl)amino]methyl]-N-propyl-thieno[2,3-d]pyrimidin-4-amine 2-[[cyclopropylmethyl(ethyl)amin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.31 9.58 -31.4 2 4 1 42 305.471 8 ↓
Hi High (pH 8-9.5) 3.31 7.55 -7.48 1 4 0 41 304.463 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[cyclopropylmethyl(ethyl)amino]methyl]-5,6-dimethyl-thieno[2,3-d]pyrimidin-4-amine 2-[[cyclopropylmethyl(ethyl)amin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.66 8.35 -31.95 3 4 1 56 291.444 5 ↓
Hi High (pH 8-9.5) 2.66 6.36 -8.37 2 4 0 55 290.436 5 ↓

Analogs

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Popular Name: 2-[[cyclopropylmethyl(ethyl)amino]methyl]-N-methyl-thieno[2,3-d]pyrimidin-4-amine 2-[[cyclopropylmethyl(ethyl)amin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.43 8 -31.95 2 4 1 42 277.417 6 ↓
Hi High (pH 8-9.5) 2.43 5.93 -8.23 1 4 0 41 276.409 6 ↓

Analogs

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Popular Name: N-(cyclopropylmethyl)-N-[(4-hydrazino-5,6-dimethyl-thieno[2,3-d]pyrimidin-2-yl)methyl]ethanamine N-(cyclopropylmethyl)-N-[(4-hydr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.42 8.16 -32.58 4 5 1 68 306.459 6 ↓
Hi High (pH 8-9.5) 2.42 6.18 -8.99 3 5 0 67 305.451 6 ↓

Analogs

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Popular Name: N-(cyclopropylmethyl)-N-[(4-hydrazinothieno[2,3-d]pyrimidin-2-yl)methyl]ethanamine N-(cyclopropylmethyl)-N-[(4-hydr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.82 6.7 -32.52 4 5 1 68 278.405 6 ↓
Hi High (pH 8-9.5) 1.82 4.65 -8.68 3 5 0 67 277.397 6 ↓

Parameters Provided:

ring.id = 325209
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 325209 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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